2-(2-chloro-4-fluorophenyl)-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 474107
• 分子式: C18H21ClFN3O
• 平均质量: 349.8302432
• 单一同位素质量: 349.13571821
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)CC(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C18H21ClFN3O/c19-17-13-15(20)6-5-14(17)12-18(24)23-10-2-1-4-16(23)7-11-22-9-3-8-21-22/h3,5-6,8-9,13,16H,1-2,4,7,10-12H2
• InChIKey: GVYNUXXANHSXTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenyl)-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-chloro-4-fluorophenyl)-1-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 1-[(2-chloro-4-fluorophenyl)acetyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.1976879
• LogD (pH = 7.4): 3.1978223
• Log P: 3.197824
• 质子受体: 2
• 摩尔折射率: 103.6724 cm^3
• 极化性: 35.34837 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子供体: 0
• 质子受体: 2
• Log P: 2.85
• LOG S: -4.18
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5